(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylmethylamino)octa-1,6-dien-4-ol

C16H25N3O2 — CID 144515489

IUPAC(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylmethylamino)octa-1,6-dien-4-ol
SMILESC=C[C@H](OC)[C@@H](O)[C@H](C)/C=C(/C)CNCc1ncccn1
InChIInChI=1S/C16H25N3O2/c1-5-14(21-4)16(20)13(3)9-12(2)10-17-11-15-18-7-6-8-19-15/h5-9,13-14,16-17,20H,1,10-11H2,2-4H3/b12-9-/t13-,14+,16+/m1/s1
InChIKeyQPJUXKHMSPWOQD-FYEYJXTDSA-N
MW291.39 g/mol
LogP1.71
Rot. Bonds9

About (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylmethylamino)octa-1,6-dien-4-ol

(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylmethylamino)octa-1,6-dien-4-ol (PubChem CID 144515489) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylmethylamino)octa-1,6-dien-4-ol.

Molecular Properties

Compound Name(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylmethylamino)octa-1,6-dien-4-ol
PubChem CID144515489
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylmethylamino)octa-1,6-dien-4-ol
SMILESC=C[C@H](OC)[C@@H](O)[C@H](C)/C=C(/C)CNCc1ncccn1
InChIInChI=1S/C16H25N3O2/c1-5-14(21-4)16(20)13(3)9-12(2)10-17-11-15-18-7-6-8-19-15/h5-9,13-14,16-17,20H,1,10-11H2,2-4H3/b12-9-/t13-,14+,16+/m1/s1
InChIKeyQPJUXKHMSPWOQD-FYEYJXTDSA-N
XLogP1.71
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylmethylamino)octa-1,6-dien-4-ol?
The IUPAC name of (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylmethylamino)octa-1,6-dien-4-ol (CID 144515489) is (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylmethylamino)octa-1,6-dien-4-ol.
What is the SMILES notation for (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylmethylamino)octa-1,6-dien-4-ol?
The canonical SMILES for (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylmethylamino)octa-1,6-dien-4-ol is C=C[C@H](OC)[C@@H](O)[C@H](C)/C=C(/C)CNCc1ncccn1.
What is the InChIKey of (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylmethylamino)octa-1,6-dien-4-ol?
The InChIKey is QPJUXKHMSPWOQD-FYEYJXTDSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-5-14(21-4)16(20)13(3)9-12(2)10-17-11-15-18-7-6-8-19-15/h5-9,13-14,16-17,20H,1,10-11H2,2-4H3/b12-9-/t13-,14+,16+/m1/s1.
What are the key properties of (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylmethylamino)octa-1,6-dien-4-ol?
(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylmethylamino)octa-1,6-dien-4-ol has a molecular weight of 291.39 g/mol, XLogP of 1.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylmethylamino)octa-1,6-dien-4-ol is sourced from PubChem (CID 144515489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).